1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 376455
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1[C@H]2CN(C(=O)c3cnccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C21H27N5O2/c1-14-15(2)23-26(16(14)3)13-20(27)25-11-17-6-7-19(25)12-24(10-17)21(28)18-5-4-8-22-9-18/h4-5,8-9,17,19H,6-7,10-13H2,1-3H3/t17-,19+/m0/s1
• InChIKey: SXCXSDMIQBZIKE-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(trimethylpyrazol-1-yl)ethanone
• 别名: (1S*,5R*)-3-(3-pyridinylcarbonyl)-6-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6372672
• LogD (pH = 7.4): 0.6443627
• Log P: 0.64445364
• 摩尔折射率: 118.1003 cm^3
• 极化性: 40.298077 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.7
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3